[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate

C24H27F2N7O2 — CID 143572782

IUPAC[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESNCC(=O)OC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4C=CCC4)c3n2)CC1
InChIInChI=1S/C24H27F2N7O2/c25-17-6-3-7-18(26)21(17)31-24-30-19-13-28-23(32-22(19)33(24)15-4-1-2-5-15)29-14-8-10-16(11-9-14)35-20(34)12-27/h1,3-4,6-7,13-16H,2,5,8-12,27H2,(H,30,31)(H,28,29,32)
InChIKeyFOQPPLNZXYSUQZ-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.96
Rot. Bonds7

About [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate

[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate (PubChem CID 143572782) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
PubChem CID143572782
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC Name[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
SMILESNCC(=O)OC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4C=CCC4)c3n2)CC1
InChIInChI=1S/C24H27F2N7O2/c25-17-6-3-7-18(26)21(17)31-24-30-19-13-28-23(32-22(19)33(24)15-4-1-2-5-15)29-14-8-10-16(11-9-14)35-20(34)12-27/h1,3-4,6-7,13-16H,2,5,8-12,27H2,(H,30,31)(H,28,29,32)
InChIKeyFOQPPLNZXYSUQZ-UHFFFAOYSA-N
XLogP3.96
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[9-cyclopentyl-8-(2-fluoro-6-methylanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate
CID 123490212
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171
8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
CID 161099731
[4-[[8-(2-fluoro-6-methylanilino)-9-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]purin-2-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 71159407
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254212
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
CID 126569389
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
N-cyclopropyl-4-[8-(2,6-difluoroanilino)-2-(propan-2-ylamino)purin-9-yl]cyclohexane-1-carboxamide;methane
CID 159863838
4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709283
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181

Frequently Asked Questions

What is the IUPAC name of [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate (CID 143572782) is [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate is NCC(=O)OC1CCC(Nc2ncc3nc(Nc4c(F)cccc4F)n(C4C=CCC4)c3n2)CC1.
What is the InChIKey of [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
The InChIKey is FOQPPLNZXYSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c25-17-6-3-7-18(26)21(17)31-24-30-19-13-28-23(32-22(19)33(24)15-4-1-2-5-15)29-14-8-10-16(11-9-14)35-20(34)12-27/h1,3-4,6-7,13-16H,2,5,8-12,27H2,(H,30,31)(H,28,29,32).
What are the key properties of [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate?
[4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate has a molecular weight of 483.52 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[9-cyclopent-2-en-1-yl-8-(2,6-difluoroanilino)purin-2-yl]amino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 143572782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).